trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

C25H23N3O8 — CID 16759721

IUPACtrimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1
InChIInChI=1S/C25H23N3O8/c1-27-14-9-6-5-8-13(14)25-12-15(21(30)33-2)28(20(29)16-10-7-11-36-16)24(25)26-18(23(32)35-4)17(19(25)27)22(31)34-3/h5-11,15,19H,12H2,1-4H3/t15-,19-,25-/m0/s1
InChIKeyJXIVFVSAUPKENQ-BIUIGEDTSA-N
MW493.47 g/mol
LogP1.44
Rot. Bonds4

About trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (PubChem CID 16759721) has the molecular formula C25H23N3O8 and a molecular weight of 493.47 g/mol. Its IUPAC name is trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID16759721
Molecular FormulaC25H23N3O8
Molecular Weight493.47 g/mol
Exact Mass493.15
IUPAC Nametrimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1
InChIInChI=1S/C25H23N3O8/c1-27-14-9-6-5-8-13(14)25-12-15(21(30)33-2)28(20(29)16-10-7-11-36-16)24(25)26-18(23(32)35-4)17(19(25)27)22(31)34-3/h5-11,15,19H,12H2,1-4H3/t15-,19-,25-/m0/s1
InChIKeyJXIVFVSAUPKENQ-BIUIGEDTSA-N
XLogP1.44
TPSA127.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The IUPAC name of trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (CID 16759721) is trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate.
What is the SMILES notation for trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The canonical SMILES for trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1.
What is the InChIKey of trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The InChIKey is JXIVFVSAUPKENQ-BIUIGEDTSA-N. The full InChI is InChI=1S/C25H23N3O8/c1-27-14-9-6-5-8-13(14)25-12-15(21(30)33-2)28(20(29)16-10-7-11-36-16)24(25)26-18(23(32)35-4)17(19(25)27)22(31)34-3/h5-11,15,19H,12H2,1-4H3/t15-,19-,25-/m0/s1.
What are the key properties of trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate has a molecular weight of 493.47 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is sourced from PubChem (CID 16759721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).